4,4-dimethyl-3,7-dioxo-5,6,8,8a-tetrahydro-4aH-naphthalene-2-carbonitrile

C13H15NO2 — CID 138660480

IUPAC4,4-dimethyl-3,7-dioxo-5,6,8,8a-tetrahydro-4aH-naphthalene-2-carbonitrile
SMILESCC1(C)C(=O)C(C#N)=CC2CC(=O)CCC21
InChIInChI=1S/C13H15NO2/c1-13(2)11-4-3-10(15)6-8(11)5-9(7-14)12(13)16/h5,8,11H,3-4,6H2,1-2H3
InChIKeyBFOWSIGBNWUXCE-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.03
Rot. Bonds

About 4,4-dimethyl-3,7-dioxo-5,6,8,8a-tetrahydro-4aH-naphthalene-2-carbonitrile

4,4-dimethyl-3,7-dioxo-5,6,8,8a-tetrahydro-4aH-naphthalene-2-carbonitrile (PubChem CID 138660480) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 4,4-dimethyl-3,7-dioxo-5,6,8,8a-tetrahydro-4aH-naphthalene-2-carbonitrile.

Molecular Properties

Compound Name4,4-dimethyl-3,7-dioxo-5,6,8,8a-tetrahydro-4aH-naphthalene-2-carbonitrile
PubChem CID138660480
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name4,4-dimethyl-3,7-dioxo-5,6,8,8a-tetrahydro-4aH-naphthalene-2-carbonitrile
SMILESCC1(C)C(=O)C(C#N)=CC2CC(=O)CCC21
InChIInChI=1S/C13H15NO2/c1-13(2)11-4-3-10(15)6-8(11)5-9(7-14)12(13)16/h5,8,11H,3-4,6H2,1-2H3
InChIKeyBFOWSIGBNWUXCE-UHFFFAOYSA-N
XLogP2.03
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5,5-dimethyl-6-oxo-2-pyrazin-2-yl-3,4,4a,8a-tetrahydro-1H-isoquinoline-7-carbonitrile
CID 142398036
(4aR,8aS)-4,4,8a-trimethyl-3,7-dioxo-4a,5,6,8-tetrahydronaphthalene-2-carbonitrile
CID 138635101
8,8-dimethyl-7-oxo-3,4,4a,8a-tetrahydro-2H-chromene-6-carbonitrile;ethane;propane
CID 142407562
5,5-dimethyl-1,6-dioxo-2-propan-2-yl-3,4,4a,8a-tetrahydroisoquinoline-7-carbonitrile
CID 142398056
3-[(2R)-2-cyano-4,4-dimethyl-3-oxocyclohexyl]-5,5-dimethyl-6-oxocyclohexene-1-carbonitrile
CID 134970327
3,3,4,5,5-pentamethyl-6-oxocyclohexene-1-carbonitrile
CID 123309217
8,8-dimethyl-3,7-dioxo-5,6,8a,9,10,10a-hexahydro-4bH-phenanthrene-2-carbonitrile
CID 147572961
(3aR,7aS)-2,3,3a,7a-tetrahydro-1H-indene-5,6-dicarbonitrile
CID 102328524
(4aR,8aR)-4a,8,8-trimethyl-7-oxo-4,8a-dihydrochromene-6-carbonitrile
CID 135263667
(4aR,7R,8aS)-7-hydroxy-4,4,8a-trimethyl-3-oxo-5,6,7,8-tetrahydro-4aH-naphthalene-2-carbonitrile
CID 138660907
(4aR,8aR)-5,5,8a-trimethyl-1,6-dioxo-2-propan-2-yl-4,4a-dihydro-3H-isoquinoline-7-carbonitrile
CID 135187804
4,4,10-trimethyl-3,17-dioxo-6,7,8,9,11,12,13,14,15,16-decahydro-5H-cyclopenta[a]phenanthrene-2-carbonitrile
CID 123593434

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-3,7-dioxo-5,6,8,8a-tetrahydro-4aH-naphthalene-2-carbonitrile?
The IUPAC name of 4,4-dimethyl-3,7-dioxo-5,6,8,8a-tetrahydro-4aH-naphthalene-2-carbonitrile (CID 138660480) is 4,4-dimethyl-3,7-dioxo-5,6,8,8a-tetrahydro-4aH-naphthalene-2-carbonitrile.
What is the SMILES notation for 4,4-dimethyl-3,7-dioxo-5,6,8,8a-tetrahydro-4aH-naphthalene-2-carbonitrile?
The canonical SMILES for 4,4-dimethyl-3,7-dioxo-5,6,8,8a-tetrahydro-4aH-naphthalene-2-carbonitrile is CC1(C)C(=O)C(C#N)=CC2CC(=O)CCC21.
What is the InChIKey of 4,4-dimethyl-3,7-dioxo-5,6,8,8a-tetrahydro-4aH-naphthalene-2-carbonitrile?
The InChIKey is BFOWSIGBNWUXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-13(2)11-4-3-10(15)6-8(11)5-9(7-14)12(13)16/h5,8,11H,3-4,6H2,1-2H3.
What are the key properties of 4,4-dimethyl-3,7-dioxo-5,6,8,8a-tetrahydro-4aH-naphthalene-2-carbonitrile?
4,4-dimethyl-3,7-dioxo-5,6,8,8a-tetrahydro-4aH-naphthalene-2-carbonitrile has a molecular weight of 217.27 g/mol, XLogP of 2.03, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-3,7-dioxo-5,6,8,8a-tetrahydro-4aH-naphthalene-2-carbonitrile is sourced from PubChem (CID 138660480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).